N'-[2-(cyclopentylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N'-(3-fluorophenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide

C26H29FN4O5 — CID 3210678

IUPACN'-[2-(cyclopentylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N'-(3-fluorophenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
SMILESCc1cc(NC(=O)CCC(=O)N(c2cccc(F)c2)C(C(=O)NC2CCCC2)c2ccc(C)o2)no1
InChIInChI=1S/C26H29FN4O5/c1-16-10-11-21(35-16)25(26(34)28-19-7-3-4-8-19)31(20-9-5-6-18(27)15-20)24(33)13-12-23(32)29-22-14-17(2)36-30-22/h5-6,9-11,14-15,19,25H,3-4,7-8,12-13H2,1-2H3,(H,28,34)(H,29,30,32)
InChIKeyVHAVIKGAQMJXAD-UHFFFAOYSA-N
MW496.54 g/mol
LogP4.58
Rot. Bonds9

About N'-[2-(cyclopentylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N'-(3-fluorophenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide

N'-[2-(cyclopentylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N'-(3-fluorophenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide (PubChem CID 3210678) has the molecular formula C26H29FN4O5 and a molecular weight of 496.54 g/mol. Its IUPAC name is N'-[2-(cyclopentylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N'-(3-fluorophenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide.

Molecular Properties

Compound NameN'-[2-(cyclopentylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N'-(3-fluorophenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
PubChem CID3210678
Molecular FormulaC26H29FN4O5
Molecular Weight496.54 g/mol
Exact Mass496.21
IUPAC NameN'-[2-(cyclopentylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N'-(3-fluorophenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
SMILESCc1cc(NC(=O)CCC(=O)N(c2cccc(F)c2)C(C(=O)NC2CCCC2)c2ccc(C)o2)no1
InChIInChI=1S/C26H29FN4O5/c1-16-10-11-21(35-16)25(26(34)28-19-7-3-4-8-19)31(20-9-5-6-18(27)15-20)24(33)13-12-23(32)29-22-14-17(2)36-30-22/h5-6,9-11,14-15,19,25H,3-4,7-8,12-13H2,1-2H3,(H,28,34)(H,29,30,32)
InChIKeyVHAVIKGAQMJXAD-UHFFFAOYSA-N
XLogP4.58
TPSA117.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.54
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N'-[2-(cyclopentylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N'-(3-fluorophenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide?
The IUPAC name of N'-[2-(cyclopentylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N'-(3-fluorophenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide (CID 3210678) is N'-[2-(cyclopentylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N'-(3-fluorophenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide.
What is the SMILES notation for N'-[2-(cyclopentylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N'-(3-fluorophenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide?
The canonical SMILES for N'-[2-(cyclopentylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N'-(3-fluorophenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide is Cc1cc(NC(=O)CCC(=O)N(c2cccc(F)c2)C(C(=O)NC2CCCC2)c2ccc(C)o2)no1.
What is the InChIKey of N'-[2-(cyclopentylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N'-(3-fluorophenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide?
The InChIKey is VHAVIKGAQMJXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O5/c1-16-10-11-21(35-16)25(26(34)28-19-7-3-4-8-19)31(20-9-5-6-18(27)15-20)24(33)13-12-23(32)29-22-14-17(2)36-30-22/h5-6,9-11,14-15,19,25H,3-4,7-8,12-13H2,1-2H3,(H,28,34)(H,29,30,32).
What are the key properties of N'-[2-(cyclopentylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N'-(3-fluorophenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide?
N'-[2-(cyclopentylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N'-(3-fluorophenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide has a molecular weight of 496.54 g/mol, XLogP of 4.58, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(cyclopentylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N'-(3-fluorophenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide is sourced from PubChem (CID 3210678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).